Principles and applications of quantum chemistry

Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.

Front Cover; Principles and Applications of Quantum Chemistry; Copyright; Dedication; Contents; List of Figures; List of Tables; Biography; Preface; Acknowledgment; 1 -- Basic Principles of Quantum Chemistry; 1.1 Introduction; 1.2 Particle-Wave Duality; 1.3 Matrix Mechanics and Wave Mechanics; 1.4 Relativistic Quantum Mechanics; 1.5 Schrödinger Wave Equation; 1.5.1 Time-Independent Schrödinger Wave Equation; 1.5.2 Schrödinger Equation in Three-Dimensions; 1.6 Operators-General Properties, Eigenvalues, and Expectation Values; 1.6.1 Some Operators in Quantum Mechanics.

1.13 Approximate Methods of Solution of Schrödinger Equation1.13.1 Perturbation Theory; 1.13.2 Variation Method; 1.14 Molecular Symmetry; 1.14.1 Symmetry Elements; 1.14.2 Symmetry Point Groups; 1.14.3 Classification of Point Groups; 1.14.4 Representation of Point Groups and Character Tables; 1.14.4.1 Symmetry of Normal Vibrations of Water Molecule; 1.14.4.2 Symmetry of Electronic Orbitals of Water Molecule; 1.14.5 Symmetry Properties of Eigenfunctions of Hamiltonian; Further Reading; 2 -- Many-Electron Atoms and Self-consistent Fields; 2.1 Wavefunction of Many-Electron Atoms.

2.2 Slater Determinants for Wavefunction…